(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide

C16H19F4NO2 — CID 14594607

IUPAC(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide
SMILESCCN(CC)C(=O)[C@](F)([C@H](O)/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F4NO2/c1-3-21(4-2)14(23)15(17,16(18,19)20)13(22)11-10-12-8-6-5-7-9-12/h5-11,13,22H,3-4H2,1-2H3/b11-10+/t13-,15-/m1/s1
InChIKeyLVAVLFUJYZAVCP-GNEQJTLISA-N
MW333.32 g/mol
LogP3.20
Rot. Bonds6

About (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide

(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide (PubChem CID 14594607) has the molecular formula C16H19F4NO2 and a molecular weight of 333.32 g/mol. Its IUPAC name is (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide.

Molecular Properties

Compound Name(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide
PubChem CID14594607
Molecular FormulaC16H19F4NO2
Molecular Weight333.32 g/mol
Exact Mass333.14
IUPAC Name(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide
SMILESCCN(CC)C(=O)[C@](F)([C@H](O)/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F4NO2/c1-3-21(4-2)14(23)15(17,16(18,19)20)13(22)11-10-12-8-6-5-7-9-12/h5-11,13,22H,3-4H2,1-2H3/b11-10+/t13-,15-/m1/s1
InChIKeyLVAVLFUJYZAVCP-GNEQJTLISA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate
CID 141254134
(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
CID 153310935
(E)-4,4-dichloro-3-hydroxy-1-phenyldec-1-en-5-one
CID 10380966
N,N-diethyl-2-oxo-4-phenylbut-3-enamide
CID 57095227
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302
N,N-diethyl-4-phenylbut-3-enamide
CID 71333088
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
(1E,3S,4S)-4-ethyl-4-methyl-1-phenylhexa-1,5-dien-3-ol
CID 100923978
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
(2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid
CID 102104357

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide?
The IUPAC name of (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide (CID 14594607) is (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide.
What is the SMILES notation for (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide?
The canonical SMILES for (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide is CCN(CC)C(=O)[C@](F)([C@H](O)/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide?
The InChIKey is LVAVLFUJYZAVCP-GNEQJTLISA-N. The full InChI is InChI=1S/C16H19F4NO2/c1-3-21(4-2)14(23)15(17,16(18,19)20)13(22)11-10-12-8-6-5-7-9-12/h5-11,13,22H,3-4H2,1-2H3/b11-10+/t13-,15-/m1/s1.
What are the key properties of (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide?
(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide has a molecular weight of 333.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide is sourced from PubChem (CID 14594607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).